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	hartrees
Energy at 0K	-196.490478
Energy at 298.15K
HF Energy	-195.724570
Nuclear repulsion energy	182.162909

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	1.479	0.070
H2	0.264	2.007	-0.320
H3	-1.491	1.878	-0.423
H4	-0.684	1.729	1.136
C5	2.054	-0.043	-0.185
H6	2.185	0.940	0.262
H7	2.916	-0.650	0.090
H8	2.055	0.077	-1.268
C9	0.759	-0.710	0.283
H10	0.725	-1.735	-0.094
H11	0.782	-0.795	1.379
C12	-0.502	-0.003	-0.132
C13	-1.775	-0.796	-0.112
H14	-1.628	-1.792	-0.530
H15	-2.148	-0.925	0.911
H16	-2.560	-0.298	-0.681

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0893	1.0895	1.0972	3.0748	2.8479	4.1145	3.2919	2.5880	3.4822	2.9680	1.4997	2.5647	3.4797	2.9780	2.7470
H2	1.0893		1.7630	1.7592	2.7252	2.2728	3.7760	2.7992	2.8268	3.7770	3.3174	2.1597	3.4726	4.2499	3.9917	3.6639
H3	1.0895	1.7630		1.7614	4.0390	3.8548	5.1059	4.0663	3.5008	4.2508	3.9444	2.1448	2.7066	3.6739	3.1729	2.4380
H4	1.0972	1.7592	1.7614		3.5193	3.1011	4.4399	4.0018	2.9595	3.9365	2.9294	2.1544	3.0203	4.0079	3.0393	3.3058
C5	3.0748	2.7252	4.0390	3.5193		1.0888	1.0892	1.0893	1.5299	2.1527	2.1512	2.5568	3.9028	4.0909	4.4316	4.6479
H6	2.8479	2.2728	3.8548	3.1011	1.0888		1.7585	1.7621	2.1811	3.0681	2.4948	2.8748	4.3399	4.7575	4.7621	4.9941
H7	4.1145	3.7760	5.1059	4.4399	1.0892	1.7585		1.7642	2.1663	2.4514	2.4964	3.4854	4.6973	4.7262	5.1376	5.5414
H8	3.2919	2.7992	4.0663	4.0018	1.0893	1.7621	1.7642		2.1690	2.5355	3.0634	2.7993	4.0949	4.1960	4.8399	4.6682
C9	2.5880	2.8268	3.5008	2.9595	1.5299	2.1811	2.1663	2.1690		1.0923	1.0994	1.5038	2.5658	2.7440	2.9821	3.4808
H10	3.4822	3.7770	4.2508	3.9365	2.1527	3.0681	2.4514	2.5355	1.0923		1.7477	2.1226	2.6707	2.3942	3.1502	3.6338
H11	2.9680	3.3174	3.9444	2.9294	2.1512	2.4948	2.4964	3.0634	1.0994	1.7477		2.1353	2.9602	3.2323	2.9707	3.9577
C12	1.4997	2.1597	2.1448	2.1544	2.5568	2.8748	3.4854	2.7993	1.5038	2.1226	2.1353		1.4998	2.1510	2.1563	2.1507
C13	2.5647	3.4726	2.7066	3.0203	3.9028	4.3399	4.6973	4.0949	2.5658	2.6707	2.9602	1.4998		1.0900	1.0971	1.0901
H14	3.4797	4.2499	3.6739	4.0079	4.0909	4.7575	4.7262	4.1960	2.7440	2.3942	3.2323	2.1510	1.0900		1.7604	1.7675
H15	2.9780	3.9917	3.1729	3.0393	4.4316	4.7621	5.1376	4.8399	2.9821	3.1502	2.9707	2.1563	1.0971	1.7604		1.7599
H16	2.7470	3.6639	2.4380	3.3058	4.6479	4.9941	5.5414	4.6682	3.4808	3.6338	3.9577	2.1507	1.0901	1.7675	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.010	C1	C12	C13	117.533
H2	C1	H3	108.029	H2	C1	H4	107.140
H2	C1	C12	112.084	H3	C1	H4	107.324
H3	C1	C12	110.873	H4	C1	C12	111.176
C5	C9	H10	109.221	C5	C9	H11	108.693
C5	C9	C12	114.867	H6	C5	H7	107.691
H6	C5	H8	107.997	H6	C5	C9	111.687
H7	C5	H8	108.167	H7	C5	C9	110.479
H8	C5	C9	110.687	C9	C12	C13	117.354
H10	C9	H11	105.770	H10	C9	C12	108.662
H11	C9	C12	109.240	C12	C13	H14	111.330
C12	C13	H15	111.322	C12	C13	H16	111.301
H14	C13	H15	107.197	H14	C13	H16	108.338
H15	C13	H16	107.153

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)

using model chemistry: MP3/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H11 (2-Methylbut-2-yl radical)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)